PubChemLite - Carboxamide deriv. 4y (C19H24N6O5)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C(=O)N(CCC2=CC=CC=C2)CCN=[N+]=[N-])C(=O)O)N

InChI

InChI=1S/C19H24N6O5/c1-12(26)23-16-14(20)11-15(19(28)29)30-17(16)18(27)25(10-8-22-24-21)9-7-13-5-3-2-4-6-13/h2-6,11,14,16-17H,7-10,20H2,1H3,(H,23,26)(H,28,29)/t14-,16+,17+/m0/s1

InChIKey

LPYMQRVYNBUDBN-USXIJHARSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[2-azidoethyl(2-phenylethyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	417.18810	198.0
[M+Na]+	439.17004	197.7
[M-H]-	415.17354	206.0
[M+NH4]+	434.21464	204.6
[M+K]+	455.14398	193.2
[M+H-H2O]+	399.17808	191.4
[M+HCOO]-	461.17902	223.0
[M+CH3COO]-	475.19467	235.9
[M+Na-2H]-	437.15549	200.7
[M]+	416.18027	194.4
[M]-	416.18137	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.18810

198.0

[M+Na]+

439.17004

197.7

[M-H]-

415.17354

206.0

[M+NH4]+

434.21464

204.6

[M+K]+

455.14398

193.2

[M+H-H2O]+

399.17808

191.4

[M+HCOO]-

461.17902

223.0

[M+CH3COO]-

475.19467

235.9

[M+Na-2H]-

437.15549

200.7

[M]+

416.18027

194.4

[M]-

416.18137

194.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Carboxamide deriv. 4y

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe